Analytical investigations of an electron–water molecule pseudopotential. II. Development of a new pair potential and molecular dynamics simulations

2002 ◽  
Vol 117 (13) ◽  
pp. 6186-6195 ◽  
Author(s):  
László Turi ◽  
Daniel Borgis
Keyword(s):  
Molecular Dynamics ◽  
Water Molecule ◽  
Molecular Dynamics Simulations ◽  
Pair Potential ◽  
Dynamics Simulations

Molecular Dynamics Simulations of Water Molecule-Bridges in Polar Domains of Humic Acids

2011 ◽  
Vol 45 (19) ◽  
pp. 8411-8419 ◽  
Author(s):  
Adelia J. A. Aquino ◽  
Daniel Tunega ◽  
Hasan Pašalić ◽  
Gabriele E. Schaumann ◽  
Georg Haberhauer ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Water Molecule ◽  
Molecular Dynamics Simulations ◽  
Humic Acids ◽  
Dynamics Simulations

Oxygen diffusion in ThO2–CeO2 and ThO2–UO2 solid solutions from atomistic calculations

2016 ◽  
Vol 18 (22) ◽  
pp. 15019-15024 ◽  
Author(s):  
Dilpuneet S. Aidhy
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Solid Solutions ◽  
Oxygen Diffusion ◽  
Pair Potential ◽  
Oxygen Diffusivity ◽  
Atomistic Calculations ◽  
Dynamics Simulations

We elucidate oxygen diffusivity in ThO2–CeO2 and ThO2–UO2 solid solutions across their whole concentration ranges in the phase diagram using static pair-potential calculations and molecular dynamics simulations.

scholarly journals Efficacy of the radial pair potential approximation for molecular dynamics simulations of dense plasmas

2021 ◽  
Vol 28 (3) ◽  
pp. 032706
Author(s):  
Lucas J. Stanek ◽  
Raymond C. Clay ◽  
M. W. C. Dharma-wardana ◽  
Mitchell A. Wood ◽  
Kristian R. C. Beckwith ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pair Potential ◽  
Potential Approximation ◽  
Dense Plasmas ◽  
Dynamics Simulations
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